Who Takes It

Students wishing to pursue advanced study in chemical aspects of engineering

What It's About

This course will provide an introduction to modern computational methods for calculating thermodynamic, transport, and structural properties of materials. These methods include computational chemistry based on quantum mechanics, force field models based on statistical mechanics, molecular dynamics and Monte Carlo simulation, and mesoscopic quasi-continuum methods that interface with continuum mechanics. This course also emphasize on multiscale, that is bridging of molecular dynamics to continuum. Hands-on use of software will be emphasized.

Course Outline

Basics of quantum mechanics

Computational quantum chemistry

Elementary statistical mechanics

Force field models and minimization methods

Molecular dynamics simulations

Monte Carlo simulations

1-D coupling of MD to finite element in concurrent simulations

Multiscale continuum/atomic mechanical simulation

Bridging scale projection

Review

Student project presentations

Assessment/Evaluation

Students will typically work on three projects, short homework assignments, and a final project or term paper. There will be no exams.